70679356
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6.3246
4.6318
8.6388
9.5708
6.5422
12.5528
3.6067
3.9639
13.5779
13.2207
14.2922
6.2781
7.6138
6.8994
4.6783
9.928
11.2637
8.4993
11.792
5.9674
4.9889
4.6783
5.9209
6.6353
3.732
8.2816
5.6103
10.9065
8.1886
3.732
8.8564
5.2619
9.8349
5.2531
11.2171
9.2601
7.2101
7.971
2.866
10.5028
11.5743
2.866
11.9315
12.1957
2
11.6208
11.4813
2
4.2746
12.2887
12.5063
12.8635
12.91
13.4848
13.842
13.2672
11.978
14.1527
13.935
12.6459
13.6244
5.5534
4.9684
4.3751
6.1135
6.8848
8.4742
10.7139
7.7745
7.8064
8.3301
9.0877
5.8819
10.3613
9.6037
7.3135
5.7794
5.0218
4.8709
11.1966
10.6033
9.7354
7.424
7.5884
2.866
9.9764
10.734
2.866
11.3248
10.657
1.4631
11.0739
11.2383
9.1059
8.0852
11.5019
12.0951
1.4631
12.0923
12.6709
8.4462
12.3986
11.3779
13.6774
14.2561
13.4598
11.3714
14.7593
3
14.5417
12.4533
14.1845
14.0996
-0.1198
3.0637
-1.4021
1.4494
6.1214
-0.5773
5.5028
3.808
-3.0164
-1.3216
-6.406
2.5256
1.037
4.4266
-1.1911
-0.2454
-1.734
6.5339
5.4577
1.5751
1.3688
0.4183
4.2204
0.8308
0.1136
0.2927
3.2699
-0.0392
5.5834
-0.8864
4.8391
-0.3864
5.0453
4.9647
0.9113
0.4989
5.3772
-0.6578
0.6136
4.301
-0.7835
-1.3864
-2.4783
1.1176
0.1136
-3.4288
4.5072
-0.8864
4.7585
-4.1731
2.0681
0.3733
-2.2721
2.2743
0.5795
-3.9669
-5.1236
1.53
-4.7112
-5.868
-5.6617
2.0365
1.9885
1.4562
4.8097
2.6534
0.882
-0.6285
6.0448
1.6263
4.5114
4.2638
-0.3864
5.3729
5.6205
3.9652
5.2924
5.54
-1.7805
1.531
0.9987
-0.8347
-0.3658
-1.1457
1.2336
3.9733
3.7257
-2.0064
-2.6062
-1.8619
0.4236
-3.1368
-3.9167
6.6617
6.9954
3.8875
4.4198
-1.1964
2.5295
-0.2161
-1.9915
5.5856
5.9192
2.8636
0.118
-3.3776
-5.2515
1.6578
5.3749
-4.5834
-6.4573
-2.8885
-6.9954
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1470
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
13
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
12
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
24
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FFC000000000000000000000000000001600000003060C000000000005801F400001E00100800000C2CE19E063CCEF2C99200A80335F75C0082802031222008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S)-4-[[(1S)-2-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxo-butanoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2,6-diamino-1-oxohexyl]amino]-4-oxobutanoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S)-3-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S)-4-[[(1S)-2-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-keto-butyric acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C42H52N8O11/c43-17-7-6-11-29(44)37(55)46-33(21-36(53)54)40(58)48-32(20-26-22-45-30-12-5-4-10-28(26)30)39(57)50-35(23-51)41(59)47-31(18-24-8-2-1-3-9-24)38(56)49-34(42(60)61)19-25-13-15-27(52)16-14-25/h1-5,8-10,12-16,22,29,31-35,45,51-52H,6-7,11,17-21,23,43-44H2,(H,46,55)(H,47,59)(H,48,58)(H,49,56)(H,50,57)(H,53,54)(H,60,61)/t29-,31-,32-,33-,34-,35-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
ORAWTQLGAVSURU-LXOXETEGSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
844.375555
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C42H52N8O11
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
844.90928
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)N
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)N
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
328
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
844.375555
61
6
6
0
0
0
0
0
1
64